4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile

C31H35N5O4S2 — CID 70210147

IUPAC4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile
SMILESCCCN(CCC)C1Cc2cc(C(N)S(=O)(=O)c3ccc(C#N)cc3)c(C(N)S(=O)(=O)c3ccc(C#N)cc3)cc2C1
InChIInChI=1S/C31H35N5O4S2/c1-3-13-36(14-4-2)25-15-23-17-28(30(34)41(37,38)26-9-5-21(19-32)6-10-26)29(18-24(23)16-25)31(35)42(39,40)27-11-7-22(20-33)8-12-27/h5-12,17-18,25,30-31H,3-4,13-16,34-35H2,1-2H3
InChIKeyRCXBDMKUTRQJSF-UHFFFAOYSA-N
MW605.79 g/mol
LogP3.88
Rot. Bonds11

About 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile

4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile (PubChem CID 70210147) has the molecular formula C31H35N5O4S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile
PubChem CID70210147
Molecular FormulaC31H35N5O4S2
Molecular Weight605.79 g/mol
Exact Mass605.21
IUPAC Name4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile
SMILESCCCN(CCC)C1Cc2cc(C(N)S(=O)(=O)c3ccc(C#N)cc3)c(C(N)S(=O)(=O)c3ccc(C#N)cc3)cc2C1
InChIInChI=1S/C31H35N5O4S2/c1-3-13-36(14-4-2)25-15-23-17-28(30(34)41(37,38)26-9-5-21(19-32)6-10-26)29(18-24(23)16-25)31(35)42(39,40)27-11-7-22(20-33)8-12-27/h5-12,17-18,25,30-31H,3-4,13-16,34-35H2,1-2H3
InChIKeyRCXBDMKUTRQJSF-UHFFFAOYSA-N
XLogP3.88
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.79
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5,6-bis[(S)-amino(propylsulfonyl)methyl]-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
CID 70211320
2-(dipropylamino)-2,3-dihydro-1H-indene-5-carbaldehyde
CID 19710217
4-cyano-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608397
4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
CID 69495064
4-[2-[piperidin-4-yl(propyl)amino]acetyl]benzonitrile
CID 62029927
3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
CID 69366717
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
ethyl 4-cyanobenzenesulfonate
CID 10878452
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile?
The IUPAC name of 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile (CID 70210147) is 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile is CCCN(CCC)C1Cc2cc(C(N)S(=O)(=O)c3ccc(C#N)cc3)c(C(N)S(=O)(=O)c3ccc(C#N)cc3)cc2C1.
What is the InChIKey of 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile?
The InChIKey is RCXBDMKUTRQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S2/c1-3-13-36(14-4-2)25-15-23-17-28(30(34)41(37,38)26-9-5-21(19-32)6-10-26)29(18-24(23)16-25)31(35)42(39,40)27-11-7-22(20-33)8-12-27/h5-12,17-18,25,30-31H,3-4,13-16,34-35H2,1-2H3.
What are the key properties of 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile?
4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile has a molecular weight of 605.79 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[6-[amino-(4-cyanophenyl)sulfonylmethyl]-2-(dipropylamino)-2,3-dihydro-1H-inden-5-yl]methyl]sulfonylbenzonitrile is sourced from PubChem (CID 70210147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).