benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate

C22H28N4O6S — CID 86279149

IUPACbenzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
SMILESCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H28N4O6S/c1-16(27)25-20(21(28)26-18-10-7-11-19(14-18)33(23,30)31)12-5-6-13-24-22(29)32-15-17-8-3-2-4-9-17/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,24,29)(H,25,27)(H,26,28)(H2,23,30,31)
InChIKeyIQGUNHSSWWXIEB-UHFFFAOYSA-N
MW476.56 g/mol
LogP1.87
Rot. Bonds11

About benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate

benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate (PubChem CID 86279149) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
PubChem CID86279149
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Namebenzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
SMILESCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H28N4O6S/c1-16(27)25-20(21(28)26-18-10-7-11-19(14-18)33(23,30)31)12-5-6-13-24-22(29)32-15-17-8-3-2-4-9-17/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,24,29)(H,25,27)(H,26,28)(H2,23,30,31)
InChIKeyIQGUNHSSWWXIEB-UHFFFAOYSA-N
XLogP1.87
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
CID 9068605
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate?
The IUPAC name of benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate (CID 86279149) is benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate?
The canonical SMILES for benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate is CC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate?
The InChIKey is IQGUNHSSWWXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-16(27)25-20(21(28)26-18-10-7-11-19(14-18)33(23,30)31)12-5-6-13-24-22(29)32-15-17-8-3-2-4-9-17/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,24,29)(H,25,27)(H,26,28)(H2,23,30,31).
What are the key properties of benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate?
benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate is sourced from PubChem (CID 86279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).