N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide

C24H36F2N4O4S2 — CID 21288462

IUPACN-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN)CCC(F)(F)CN(CCCN)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H36F2N4O4S2/c1-20-5-9-22(10-6-20)35(31,32)29(16-3-14-27)18-13-24(25,26)19-30(17-4-15-28)36(33,34)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19,27-28H2,1-2H3
InChIKeyGAMPERJVKFJROW-UHFFFAOYSA-N
MW546.71 g/mol
LogP2.71
Rot. Bonds15

About N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide

N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide (PubChem CID 21288462) has the molecular formula C24H36F2N4O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
PubChem CID21288462
Molecular FormulaC24H36F2N4O4S2
Molecular Weight546.71 g/mol
Exact Mass546.21
IUPAC NameN-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN)CCC(F)(F)CN(CCCN)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H36F2N4O4S2/c1-20-5-9-22(10-6-20)35(31,32)29(16-3-14-27)18-13-24(25,26)19-30(17-4-15-28)36(33,34)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19,27-28H2,1-2H3
InChIKeyGAMPERJVKFJROW-UHFFFAOYSA-N
XLogP2.71
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288463
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
2-[2-fluorosulfonylethyl-(4-methylphenyl)sulfonylamino]ethanesulfonyl fluoride
CID 2829825
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258315
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide (CID 21288462) is N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCN)CCC(F)(F)CN(CCCN)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide?
The InChIKey is GAMPERJVKFJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N4O4S2/c1-20-5-9-22(10-6-20)35(31,32)29(16-3-14-27)18-13-24(25,26)19-30(17-4-15-28)36(33,34)23-11-7-21(2)8-12-23/h5-12H,3-4,13-19,27-28H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide?
N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide has a molecular weight of 546.71 g/mol, XLogP of 2.71, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 21288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).