N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide

C22H22Br2N2O3S — CID 18512101

IUPACN-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(NS(C)(=O)=O)cc1N(Cc1ccccc1Br)Cc1ccccc1Br
InChIInChI=1S/C22H22Br2N2O3S/c1-29-22-12-11-18(25-30(2,27)28)13-21(22)26(14-16-7-3-5-9-19(16)23)15-17-8-4-6-10-20(17)24/h3-13,25H,14-15H2,1-2H3
InChIKeyMNUPXPCEWBQHNV-UHFFFAOYSA-N
MW554.30 g/mol
LogP5.80
Rot. Bonds8

About N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide

N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide (PubChem CID 18512101) has the molecular formula C22H22Br2N2O3S and a molecular weight of 554.30 g/mol. Its IUPAC name is N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide
PubChem CID18512101
Molecular FormulaC22H22Br2N2O3S
Molecular Weight554.30 g/mol
Exact Mass551.97
IUPAC NameN-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(NS(C)(=O)=O)cc1N(Cc1ccccc1Br)Cc1ccccc1Br
InChIInChI=1S/C22H22Br2N2O3S/c1-29-22-12-11-18(25-30(2,27)28)13-21(22)26(14-16-7-3-5-9-19(16)23)15-17-8-4-6-10-20(17)24/h3-13,25H,14-15H2,1-2H3
InChIKeyMNUPXPCEWBQHNV-UHFFFAOYSA-N
XLogP5.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
CID 18512278
N-(3-amino-4-methoxyphenyl)methanesulfonamide
CID 10560665
N-[4-(aminomethyl)-3-methoxyphenyl]methanesulfonamide
CID 21097532
N-[3-bromo-4-(2-methylphenoxy)phenyl]methanesulfonamide
CID 139341837
N-(3-acetyl-4-methoxyphenyl)methanesulfonamide
CID 18615187
[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate
CID 70612631
N-(5-formyl-6-methoxynaphthalen-2-yl)methanesulfonamide
CID 130392131
2-[(2-bromophenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 27204672
1-[3-(methanesulfonamido)phenyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38215828
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]methanesulfonamide
CID 113012399
N-[(2,3-dimethoxyphenyl)methyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 18112138
N-[[2-[tert-butyl(diphenyl)silyl]oxy-5-(methanesulfonamido)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 87742539

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide (CID 18512101) is N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide is COc1ccc(NS(C)(=O)=O)cc1N(Cc1ccccc1Br)Cc1ccccc1Br.
What is the InChIKey of N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide?
The InChIKey is MNUPXPCEWBQHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N2O3S/c1-29-22-12-11-18(25-30(2,27)28)13-21(22)26(14-16-7-3-5-9-19(16)23)15-17-8-4-6-10-20(17)24/h3-13,25H,14-15H2,1-2H3.
What are the key properties of N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide?
N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 554.30 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[(2-bromophenyl)methyl]amino]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 18512101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).